SCHEMBL31182653

CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O

nearest known ligand 0.62

Predicted protein targets (top 6)

	gene	UniProt	supporting neighbours	confidence
▸	BACE1	P56817	12/20	0.62

▸	VIPR2	P41587	5/20	0.57

▸	BACE2	Q9Y5Z0	2/20	0.56

▸	VIPR1	P32241	4/20	0.55

▸	CTSD	P07339	1/20	0.55

▸	PTH1R	Q03431	1/20	0.54

Click a target to see other patent compounds predicted against it — the reverse direction, in place.

Similar compounds — the chemically nearest patent molecules

Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.

Compound	similarity	top predicted	shared targets
SCHEMBL29438037	0.92	BACE1 (0.60)	BACE1VIPR2BACE2VIPR1
SCHEMBL29461536	0.91	BACE1 (0.62)	BACE1VIPR2VIPR1PTH1R
SCHEMBL30903279	0.91	BACE1 (0.62)	BACE1VIPR2VIPR1
SCHEMBL29394956	0.90	BACE1 (0.58)	BACE1VIPR2BACE2VIPR1CTSD
SCHEMBL29965017	0.90	BACE1 (0.57)	BACE1VIPR2VIPR1PTH1R
SCHEMBL38664588	0.89	BACE1 (0.68)	BACE1VIPR2VIPR1
SCHEMBL31182868	0.89	VIPR2 (0.61)	BACE1VIPR2VIPR1PTH1R
SCHEMBL30974316	0.89	VIPR1 (0.60)	BACE1VIPR2BACE2VIPR1CTSD
SCHEMBL29867509	0.89	VIPR2 (0.64)	BACE1VIPR2VIPR1PTH1R
SCHEMBL29547594	0.88	BACE1 (0.63)	BACE1BACE2CTSD

Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.

Patent provenance — the patents this molecule appears in, and who filed them

Claimed or disclosed in 1 patent. claimed = in the patent's claims; disclosed = body only.

Patent	Title	Assignee	Published	Priority	Filing	Country	Status
US-20240350475-A1	TRIGONELLINE MITIGATES CARDIOMYOPATHY CAUSED BY SARS-COV-2 SPIKE PROTEIN UNDER OBESITY	UNIVERSITY OF SOUTH CAROLINA (US)	2024-10-24	—	—	US	disclosed